data_MBY # _chem_comp.id MBY _chem_comp.name "(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-05 _chem_comp.pdbx_modified_date 2013-08-02 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 297.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MBY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4I73 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MBY O6 O6 O 0 1 N N N 0.478 -5.787 21.687 -5.117 0.419 0.686 O6 MBY 1 MBY C6 C6 C 0 1 Y N N 1.651 -5.752 21.333 -3.944 0.706 0.070 C6 MBY 2 MBY N1 N1 N 0 1 Y N N 2.213 -6.760 20.616 -3.783 1.856 -0.570 N1 MBY 3 MBY C2 C2 C 0 1 Y N N 3.519 -6.743 20.254 -2.640 2.143 -1.167 C2 MBY 4 MBY N3 N3 N 0 1 Y N N 4.294 -5.703 20.530 -1.618 1.324 -1.165 N3 MBY 5 MBY C4 C4 C 0 1 Y N N 3.845 -4.642 21.210 -1.685 0.127 -0.540 C4 MBY 6 MBY C5 C5 C 0 1 Y N N 2.480 -4.579 21.655 -2.881 -0.207 0.103 C5 MBY 7 MBY C9 C9 C 0 1 Y N N 4.554 -3.382 21.606 -0.713 -0.879 -0.423 C9 MBY 8 MBY C8 C8 C 0 1 Y N N 3.722 -2.532 22.324 -1.077 -1.954 0.260 C8 MBY 9 MBY S7 S7 S 0 1 Y N N 2.124 -3.165 22.494 -2.725 -1.793 0.843 S7 MBY 10 MBY C7 C7 C 0 1 N N N 6.013 -3.065 21.297 0.657 -0.745 -1.035 C7 MBY 11 MBY "N4'" "N4'" N 0 1 N N N 6.261 -2.596 19.901 1.500 0.090 -0.171 "N4'" MBY 12 MBY "C4'" "C4'" C 0 1 N N R 6.264 -1.119 19.615 2.768 0.442 -0.847 "C4'" MBY 13 MBY "C5'" "C5'" C 0 1 N N N 5.028 -0.377 20.144 3.121 -0.628 -1.882 "C5'" MBY 14 MBY "O5'" "O5'" O 0 1 N N N 5.225 0.025 21.517 3.384 -1.865 -1.216 "O5'" MBY 15 MBY "C3'" "C3'" C 0 1 N N R 6.296 -1.074 18.089 3.858 0.502 0.239 "C3'" MBY 16 MBY "O3'" "O3'" O 0 1 N N N 7.649 -0.858 17.623 4.403 1.820 0.323 "O3'" MBY 17 MBY "C2'" "C2'" C 0 1 N N S 5.821 -2.467 17.625 3.136 0.133 1.556 "C2'" MBY 18 MBY "O2'" "O2'" O 0 1 N N N 6.890 -3.153 16.974 2.752 1.311 2.269 "O2'" MBY 19 MBY "C1'" "C1'" C 0 1 N N N 5.454 -3.236 18.842 1.889 -0.641 1.062 "C1'" MBY 20 MBY H2 H2 H 0 1 N N N 3.936 -7.591 19.732 -2.545 3.089 -1.679 H2 MBY 21 MBY H3 H3 H 0 1 N N N 4.039 -1.583 22.730 -0.444 -2.811 0.437 H3 MBY 22 MBY H4 H4 H 0 1 N N N 6.606 -3.976 21.464 1.107 -1.733 -1.138 H4 MBY 23 MBY H5 H5 H 0 1 N N N 6.348 -2.278 21.989 0.572 -0.281 -2.018 H5 MBY 24 MBY H7 H7 H 0 1 N N N 7.176 -0.657 20.021 2.672 1.413 -1.334 H7 MBY 25 MBY H8 H8 H 0 1 N N N 4.852 0.517 19.527 2.287 -0.756 -2.571 H8 MBY 26 MBY H9 H9 H 0 1 N N N 4.154 -1.042 20.084 4.007 -0.318 -2.437 H9 MBY 27 MBY H10 H10 H 0 1 N N N 4.452 0.482 21.828 3.616 -2.591 -1.812 H10 MBY 28 MBY H11 H11 H 0 1 N N N 5.612 -0.298 17.715 4.646 -0.220 0.025 H11 MBY 29 MBY H12 H12 H 0 1 N N N 7.949 -0.002 17.905 5.095 1.918 0.991 H12 MBY 30 MBY H13 H13 H 0 1 N N N 4.951 -2.359 16.961 3.767 -0.505 2.175 H13 MBY 31 MBY H14 H14 H 0 1 N N N 6.591 -4.009 16.691 2.295 1.134 3.102 H14 MBY 32 MBY H15 H15 H 0 1 N N N 4.379 -3.146 19.056 1.091 -0.597 1.803 H15 MBY 33 MBY H16 H16 H 0 1 N N N 5.718 -4.298 18.732 2.144 -1.675 0.831 H16 MBY 34 MBY H17 H17 H 0 1 N N N 0.079 -6.594 21.383 -5.159 0.711 1.607 H17 MBY 35 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MBY "O2'" "C2'" SING N N 1 MBY "O3'" "C3'" SING N N 2 MBY "C2'" "C3'" SING N N 3 MBY "C2'" "C1'" SING N N 4 MBY "C3'" "C4'" SING N N 5 MBY "C1'" "N4'" SING N N 6 MBY "C4'" "N4'" SING N N 7 MBY "C4'" "C5'" SING N N 8 MBY "N4'" C7 SING N N 9 MBY "C5'" "O5'" SING N N 10 MBY C2 N3 SING Y N 11 MBY C2 N1 DOUB Y N 12 MBY N3 C4 DOUB Y N 13 MBY N1 C6 SING Y N 14 MBY C4 C9 SING Y N 15 MBY C4 C5 SING Y N 16 MBY C7 C9 SING N N 17 MBY C6 C5 DOUB Y N 18 MBY C6 O6 SING N N 19 MBY C9 C8 DOUB Y N 20 MBY C5 S7 SING Y N 21 MBY C8 S7 SING Y N 22 MBY C2 H2 SING N N 23 MBY C8 H3 SING N N 24 MBY C7 H4 SING N N 25 MBY C7 H5 SING N N 26 MBY "C4'" H7 SING N N 27 MBY "C5'" H8 SING N N 28 MBY "C5'" H9 SING N N 29 MBY "O5'" H10 SING N N 30 MBY "C3'" H11 SING N N 31 MBY "O3'" H12 SING N N 32 MBY "C2'" H13 SING N N 33 MBY "O2'" H14 SING N N 34 MBY "C1'" H15 SING N N 35 MBY "C1'" H16 SING N N 36 MBY O6 H17 SING N N 37 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MBY SMILES ACDLabs 12.01 "n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3" MBY InChI InChI 1.03 "InChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1" MBY InChIKey InChI 1.03 UZJHCHSHAYEOTK-KHQFGBGNSA-N MBY SMILES_CANONICAL CACTVS 3.370 "OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23" MBY SMILES CACTVS 3.370 "OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23" MBY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O" MBY SMILES "OpenEye OEToolkits" 1.7.6 "c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MBY "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol" MBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-oxidanylthieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MBY "Create component" 2012-12-05 PDBJ MBY "Initial release" 2013-08-07 RCSB #